============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 1 0.840 16.905 0.020 -7.900 -99.200 -91.000 PHE 2 1.000 14.882 0.383 -16.545 -99.200 -91.000 PHE 13 1.000 6.379 9.942 2.725 -99.200 -91.000 HIS 20 0.900 20.504 20.050 17.340 -99.200 -91.000 TYR 25 0.840 8.051 19.381 16.051 -99.200 -91.000 HIS 45 0.900 2.899 29.061 13.212 -99.200 -91.000 HIS 73 0.900 -7.410 0.324 10.846 -99.200 -91.000 TYR 80 0.840 4.794 15.665 10.630 -99.200 -91.000 PHE 82 1.000 13.497 7.512 15.378 -99.200 -91.000 PHE 83 1.000 13.407 15.471 16.596 -99.200 -91.000 TYR 89 0.840 17.068 6.387 20.243 -99.200 -91.000 TYR 90 0.840 14.389 14.473 21.150 -99.200 -91.000 TYR 96 0.840 -4.312 10.410 17.291 -99.200 -91.000 PHE 102 1.000 -9.018 5.081 33.770 -99.200 -91.000 HIS 107 0.900 -14.739 12.113 32.422 -99.200 -91.000 PHE 111 1.000 -18.756 3.956 27.187 -99.200 -91.000 TYR 129 0.840 -2.901 -1.920 9.411 -99.200 -91.000 HIS 131 0.900 -4.122 -9.740 16.439 -99.200 -91.000 HIS 133 0.900 -0.274 -4.905 7.546 -99.200 -91.000 HIS 137 0.900 -1.362 -2.240 22.098 -99.200 -91.000 PHE 161 1.000 0.765 0.192 18.206 -99.200 -91.000 PHE 167 1.000 1.235 -12.484 15.081 -99.200 -91.000 TYR 181 0.840 -8.739 -4.178 37.062 -99.200 -91.000 TYR 182 0.840 -7.886 -3.739 31.022 -99.200 -91.000 TYR 192 0.840 2.180 -14.167 24.962 -99.200 -91.000 TRP 199 1.040 -8.382 -12.615 28.610 -99.200 -91.000 TRP6 199 1.020 -9.426 -14.674 29.139 -99.200 -91.000 PHE 206 1.000 -17.793 -8.686 32.605 -99.200 -91.000 TYR 212 0.840 -19.240 -5.948 37.158 -99.200 -91.000 PHE 215 1.000 -11.403 -12.879 34.141 -99.200 -91.000 TYR 232 0.840 -16.460 -14.793 31.547 -99.200 -91.000 PHE 234 1.000 -21.544 -12.694 30.348 -99.200 -91.000 TRP 239 1.040 -22.995 -8.392 33.287 -99.200 -91.000 TRP6 239 1.020 -22.178 -8.042 31.095 -99.200 -91.000 PHE 256 1.000 -8.103 -21.207 30.846 -99.200 -91.000 HIS 270 0.900 -21.183 -12.010 17.914 -99.200 -91.000 TRP 272 1.040 -24.330 -6.883 20.586 -99.200 -91.000 TRP6 272 1.020 -22.350 -5.730 21.178 -99.200 -91.000 PHE 296 1.000 -2.818 10.135 -7.726 -99.200 -91.000 TYR 309 0.840 5.600 14.692 4.370 -99.200 -91.000 PHE 327 1.000 -9.500 2.549 3.816 -99.200 -91.000 HIS 329 0.900 -20.509 1.848 2.658 -99.200 -91.000 TYR 347 0.840 -16.982 1.450 -10.057 -99.200 -91.000 PHE 358 1.000 -27.710 -8.719 -17.055 -99.200 -91.000 PHE 374 1.000 0.037 6.264 -4.762 -99.200 -91.000 TYR 379 0.840 -4.564 -6.793 -0.206 -99.200 -91.000 TYR 382 0.840 -6.832 5.906 6.563 -99.200 -91.000 PHE 385 1.000 -10.770 5.855 -0.533 -99.200 -91.000 PHE 405 1.000 11.492 22.336 -2.714 -99.200 -91.000 PHE 408 1.000 9.208 14.555 -0.658 -99.200 -91.000 PHE 425 1.000 11.082 7.585 -4.410 -99.200 -91.000 HIS 428 0.900 24.055 3.025 1.935 -99.200 -91.000 TRP 434 1.040 18.813 7.745 -7.797 -99.200 -91.000 TRP6 434 1.020 16.672 7.168 -6.970 -99.200 -91.000 PHE 451 1.000 6.872 25.671 -3.349 -99.200 -91.000 PHE 454 1.000 7.514 19.083 -4.327 -99.200 -91.000